5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole

C92H136F2N4O2S6 — CID 88855354

IUPAC5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C92H136F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-91(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)72-66-77(103-87(72)89-74(99-91)65-70(6)101-89)79-81(93)82(94)80(86-85(79)97-106-98-86)78-67-73-88(104-78)90-75(68-76(102-90)71-60-59-69(5)83-84(71)96-105-95-83)100-92(73,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3
InChIKeyPINURTZPFJZKBW-UHFFFAOYSA-N
MW1560.52 g/mol
LogP34.27
Rot. Bonds59

About 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole

5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole (PubChem CID 88855354) has the molecular formula C92H136F2N4O2S6 and a molecular weight of 1560.52 g/mol. Its IUPAC name is 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
PubChem CID88855354
Molecular FormulaC92H136F2N4O2S6
Molecular Weight1560.52 g/mol
Exact Mass1558.90
IUPAC Name5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C92H136F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-91(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)72-66-77(103-87(72)89-74(99-91)65-70(6)101-89)79-81(93)82(94)80(86-85(79)97-106-98-86)78-67-73-88(104-78)90-75(68-76(102-90)71-60-59-69(5)83-84(71)96-105-95-83)100-92(73,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3
InChIKeyPINURTZPFJZKBW-UHFFFAOYSA-N
XLogP34.27
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.52
LogP ≤ 534.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole (CID 88855354) is 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?
The InChIKey is PINURTZPFJZKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H136F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-61-91(62-56-52-48-44-40-36-32-28-24-20-16-12-8-2)72-66-77(103-87(72)89-74(99-91)65-70(6)101-89)79-81(93)82(94)80(86-85(79)97-106-98-86)78-67-73-88(104-78)90-75(68-76(102-90)71-60-59-69(5)83-84(71)96-105-95-83)100-92(73,63-57-53-49-45-41-37-33-29-25-21-17-13-9-3)64-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-60,65-68H,7-58,61-64H2,1-6H3.
What are the key properties of 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole?
5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole has a molecular weight of 1560.52 g/mol, XLogP of 34.27, 59 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 88855354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).